A question: why do you not have a pr.gro? It should been output by the mdrun of pr.tpr?
Anyway, yes you should be able to use -c pr.tpr. However you need to make sure to use -t pr.trr or -t pr.cpt to ensure it uses the coordinates and velocities from the end of the equilibration run. Even if you use -c pr.gro, it is a good idea to use -t to ensure that it uses the full-precision coordinates and velocities from the previous run. The -c .gro/.tpr are at a minimum necessary for grompp to put atom names into the new .tpr file that it generates. On 2012-05-28 04:21:35PM +0100, Lara Bunte wrote: > Hello > > After equilibrating the water around my molecule I want to run the MD > simulation. In my tutorial this is primed with: > > grompp -f run.mdp -p topol.top -c pr.gro -o run.tpr > > I don't have this pr.gro file but I have a pr.tpr file. Could I use this one? > It seems GROMACS accepts this but I don't know whether this is good. > > I have this pr.tpr file because I used in the equilibrating the water > procedure the command > > grompp -f pr.mdp -p topol.top -c em.gro -o pr.tpr > > Thanks for help > Greetings > Lara > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- ================================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | KAUL 752A Genetics, Div. of Research | 705 South 20th Street [email protected] | Birmingham AL 35294-4461 (205) 690-0808 | ================================================================== -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
